(3S,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 724845
• 分子式: C18H21ClFN3O2
• 平均质量: 365.8296432
• 单一同位素质量: 365.13063283
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]([C@H](c2cc(F)ccc2)C1)C(=O)O
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F)Cl)C
• InChI: InChI=1S/C18H21ClFN3O2/c1-3-16-15(17(19)22(2)21-16)10-23-8-13(14(9-23)18(24)25)11-5-4-6-12(20)7-11/h4-7,13-14H,3,8-10H2,1-2H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: KEUTWKMYDMTIPZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.258758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19336876
• LogD (pH = 7.4): 0.15623643
• Log P: 0.19364125
• 摩尔折射率: 105.9383 cm^3
• 极化性: 36.08328 Å^3
• 极化表面积: 58.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.46
• 极化表面积: 58.36 Å^2